Synthesis, structure-activity relationships (SAR) and in silico studies of coumarin derivatives with antifungal activity

International Journal of Molecular Sciences

Volumn 14, Issue 1, 2013, Pages 1293-1309

  de Araújo, Rodrigo S A ^a,b   Guerra, Felipe Q S ^a   Lima, Edeltrudes de O ^a   de Simone, Carlos A ^c   Tavares, Josean F ^a   Scotti, Luciana ^b   Scotti, Marcus T ^a   de Aquino, Thiago M ^d   de Moura, Ricardo O ^b   Mendonça Jr , Francisco J B ^b   Barbosa Filho, José M ^a  

^a FEDERAL UNIVERSITY OF PARAÍBA   (Brazil)

^b STATE UNIVERSITY OF PARAÍBA   (Brazil)

^c UNIVERSITY OF SÃO PAULO   (Brazil)

^d FEDERAL UNIVERSITY OF ALAGOAS   (Brazil)

Author keywords

Antifungal activity; Aspergillus sp.; Coumarin derivatives; Density functional theory (DFT); Molecular modeling; Partial least squares regression (PLS); Principal component analysis (PCA); Structure activity relationships (SAR)

Indexed keywords

3 HYDROXYCOUMARIN; 3,3' METHYLENE BIS(4 HYDROXYCOUMARIN); 4 HYDROXYCOUMARIN; 5,7 DINITRO 6 HYDROXYCOUMARIN; 6 HYDROXYCOUMARIN; 7,8 DIHYDROXY 6 METHOXYCOUMARIN; ACETIC ACID; AMPHOTERICIN B; COUMARIN; COUMARIN 3 CARBOXYLIC ACID; COUMARIN DERIVATIVE; ESCULETIN; NITRIC OXIDE; SCOPOLETIN; UMBELLIFERONE; UNCLASSIFIED DRUG; ANTIFUNGAL AGENT; NITRIC ACID DERIVATIVE;

ANTIFUNGAL ACTIVITY; ARTICLE; ASPERGILLUS; COMPUTER MODEL; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DRUG SCREENING; DRUG SYNTHESIS; ELECTRON; IN VITRO STUDY; MATHEMATICAL COMPUTING; MINIMUM INHIBITORY CONCENTRATION; NONHUMAN; PARTIAL LEAST SQUARES REGRESSION; PRINCIPAL COMPONENT ANALYSIS; STATISTICAL MODEL; STRUCTURE ACTIVITY RELATION; ACETYLATION; ALKYLATION; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CLASSIFICATION; COMPUTER SIMULATION; DRUG EFFECTS; LEAST SQUARE ANALYSIS; MICROBIAL SENSITIVITY TEST; SYNTHESIS;

ASPERGILLUS; ASPERGILLUS SP.;

ACETYLATION; ALKYLATION; ANTIFUNGAL AGENTS; ASPERGILLUS; COMPUTER SIMULATION; COUMARINS; LEAST-SQUARES ANALYSIS; MICROBIAL SENSITIVITY TESTS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NITRATES; PRINCIPAL COMPONENT ANALYSIS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84878666669     PISSN: 16616596     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms14011293     Document Type: Article

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